PubChemLite - Brn 1197988 (C27H29ClN4O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H29ClN4O5/c1-5-27(2,37-21-12-8-19(9-13-21)16-18-6-10-20(28)11-7-18)25(34)36-15-14-32-17-29-23-22(32)24(33)31(4)26(35)30(23)3/h6-13,17H,5,14-16H2,1-4H3

InChIKey

DLXMPAWRKPVYSP-UHFFFAOYSA-N

Compound name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	525.18988	228.5
[M+Na]+	547.17182	238.8
[M-H]-	523.17532	235.2
[M+NH4]+	542.21642	232.5
[M+K]+	563.14576	232.0
[M+H-H2O]+	507.17986	216.4
[M+HCOO]-	569.18080	239.5
[M+CH3COO]-	583.19645	244.9
[M+Na-2H]-	545.15727	227.7
[M]+	524.18205	240.2
[M]-	524.18315	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18988

228.5

[M+Na]+

547.17182

238.8

[M-H]-

523.17532

235.2

[M+NH4]+

542.21642

232.5

[M+K]+

563.14576

232.0

[M+H-H2O]+

507.17986

216.4

[M+HCOO]-

569.18080

239.5

[M+CH3COO]-

583.19645

244.9

[M+Na-2H]-

545.15727

227.7

[M]+

524.18205

240.2

[M]-

524.18315

240.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Brn 1197988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe